CID 138991330

1-[3,5-diethyl-4-(hydroxymethyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C13H18O2
SMILES
CCC1=CC(=CC(=C1CO)CC)C(=O)C
InChI
InChI=1S/C13H18O2/c1-4-10-6-12(9(3)15)7-11(5-2)13(10)8-14/h6-7,14H,4-5,8H2,1-3H3
InChIKey
XXUQWHBWEPJIQI-UHFFFAOYSA-N
Compound name
1-[3,5-diethyl-4-(hydroxymethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.13068 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 146.1
[M+Na]+ 229.119898 154.2
[M-H]- 205.123404 148.8
[M+NH4]+ 224.164503 165.2
[M+K]+ 245.093838 151.5
[M+H-H2O]+ 189.127940 140.7
[M+HCOO]- 251.128881 167.5
[M+CH3COO]- 265.144531 188.3
[M+Na-2H]- 227.105346 148.5
[M]+ 206.13013142 148.3
[M]- 206.13122858 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.